Experiment: 7PVC

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-13C HSQC	1.5 mM [U-13C; U-15N] Kbp, 20 mM sodium phosphate, 5 mM potassium chloride, 0.01 % sodium azide	95% H2O/5% D2O	25 mM	7.2	1 atm	298	Bruker AVANCE 600
2	3D CBCA(CO)NH	1.5 mM [U-13C; U-15N] Kbp, 20 mM sodium phosphate, 5 mM potassium chloride, 0.01 % sodium azide	95% H2O/5% D2O	25 mM	7.2	1 atm	298	Bruker AVANCE 600
3	3D 1H-13C NOESY	1.5 mM [U-13C; U-15N] Kbp, 20 mM sodium phosphate, 5 mM potassium chloride, 0.01 % sodium azide	95% H2O/5% D2O	25 mM	7.2	1 atm	298	Bruker AVANCE 600
4	2D HBCBCGHD	1.5 mM [U-13C; U-15N] Kbp, 20 mM sodium phosphate, 5 mM potassium chloride, 0.01 % sodium azide	95% H2O/5% D2O	25 mM	7.2	1 atm	298	Bruker AVANCE 600
5	2D HBCBCGHE	1.5 mM [U-13C; U-15N] Kbp, 20 mM sodium phosphate, 5 mM potassium chloride, 0.01 % sodium azide	95% H2O/5% D2O	25 mM	7.2	1 atm	298	Bruker AVANCE 600
6	3D HBHA(CO)NH	1.5 mM [U-13C; U-15N] Kbp, 20 mM sodium phosphate, 5 mM potassium chloride, 0.01 % sodium azide	95% H2O/5% D2O	25 mM	7.2	1 atm	298	Bruker AVANCE 600
7	3D HBHANH	1.5 mM [U-13C; U-15N] Kbp, 20 mM sodium phosphate, 5 mM potassium chloride, 0.01 % sodium azide	95% H2O/5% D2O	25 mM	7.2	1 atm	298	Bruker AVANCE 600
8	3D H(CCO)NH	1.5 mM [U-13C; U-15N] Kbp, 20 mM sodium phosphate, 5 mM potassium chloride, 0.01 % sodium azide	95% H2O/5% D2O	25 mM	7.2	1 atm	298	Bruker AVANCE 600
9	3D HCCH-TOCSY	1.5 mM [U-13C; U-15N] Kbp, 20 mM sodium phosphate, 5 mM potassium chloride, 0.01 % sodium azide	95% H2O/5% D2O	25 mM	7.2	1 atm	298	Bruker AVANCE 600
10	3D HNCACB	1.5 mM [U-13C; U-15N] Kbp, 20 mM sodium phosphate, 5 mM potassium chloride, 0.01 % sodium azide	95% H2O/5% D2O	25 mM	7.2	1 atm	298	Bruker AVANCE 600
11	3D HNCACO	1.5 mM [U-13C; U-15N] Kbp, 20 mM sodium phosphate, 5 mM potassium chloride, 0.01 % sodium azide	95% H2O/5% D2O	25 mM	7.2	1 atm	298	Bruker AVANCE 600
12	3D HNCO	1.5 mM [U-13C; U-15N] Kbp, 20 mM sodium phosphate, 5 mM potassium chloride, 0.01 % sodium azide	95% H2O/5% D2O	25 mM	7.2	1 atm	298	Bruker AVANCE 600
13	3D (H)C(CCO)NH	1.5 mM [U-13C; U-15N] Kbp, 20 mM sodium phosphate, 5 mM potassium chloride, 0.01 % sodium azide	95% H2O/5% D2O	25 mM	7.2	1 atm	298	Bruker AVANCE 600
14	2D 1H-15N HSQC	1.5 mM [U-13C; U-15N] Kbp, 20 mM sodium phosphate, 5 mM potassium chloride, 0.01 % sodium azide	95% H2O/5% D2O	25 mM	7.2	1 atm	298	Bruker AVANCE 600
15	3D 1H-15N NOESY	1.5 mM [U-13C; U-15N] Kbp, 20 mM sodium phosphate, 5 mM potassium chloride, 0.01 % sodium azide	95% H2O/5% D2O	25 mM	7.2	1 atm	298	Bruker AVANCE 600

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	600

NMR Refinement
Method	Details	Software
simulated annealing		ARIA
simulated annealing		CNS

NMR Ensemble Information
Conformer Selection Criteria	structures with the least restraint violations
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	chemical shift assignment	CcpNmr Analysis	2	CCPN
2	structure calculation	ARIA	2.3	Linge, O'Donoghue and Nilges
3	structure calculation	CNS		Brunger, Adams, Clore, Gros, Nilges and Read

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM133198.